2-amino-4-(3,4-dichlorophenyl)-6-methyl-5-propanoyl-4H-pyran-3-carbonitrile

C16H14Cl2N2O2 — CID 3489453

IUPAC2-amino-4-(3,4-dichlorophenyl)-6-methyl-5-propanoyl-4H-pyran-3-carbonitrile
SMILESCCC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H14Cl2N2O2/c1-3-13(21)14-8(2)22-16(20)10(7-19)15(14)9-4-5-11(17)12(18)6-9/h4-6,15H,3,20H2,1-2H3
InChIKeyKWEQWLMCRXWZMK-UHFFFAOYSA-N
MW337.21 g/mol
LogP4.05
Rot. Bonds3

About 2-amino-4-(3,4-dichlorophenyl)-6-methyl-5-propanoyl-4H-pyran-3-carbonitrile

2-amino-4-(3,4-dichlorophenyl)-6-methyl-5-propanoyl-4H-pyran-3-carbonitrile (PubChem CID 3489453) has the molecular formula C16H14Cl2N2O2 and a molecular weight of 337.21 g/mol. Its IUPAC name is 2-amino-4-(3,4-dichlorophenyl)-6-methyl-5-propanoyl-4H-pyran-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3,4-dichlorophenyl)-6-methyl-5-propanoyl-4H-pyran-3-carbonitrile
PubChem CID3489453
Molecular FormulaC16H14Cl2N2O2
Molecular Weight337.21 g/mol
Exact Mass336.04
IUPAC Name2-amino-4-(3,4-dichlorophenyl)-6-methyl-5-propanoyl-4H-pyran-3-carbonitrile
SMILESCCC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H14Cl2N2O2/c1-3-13(21)14-8(2)22-16(20)10(7-19)15(14)9-4-5-11(17)12(18)6-9/h4-6,15H,3,20H2,1-2H3
InChIKeyKWEQWLMCRXWZMK-UHFFFAOYSA-N
XLogP4.05
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.21
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-amino-5-cyano-4-(3,4-dichlorophenyl)-2-phenyl-4H-pyran-3-carboxylate
CID 3121290
ethyl 6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2839129
ethyl 6-amino-4-(3-chloro-4-imidazol-1-ylphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169390987
ethyl (4R)-6-amino-5-cyano-4-(3,4-difluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 702305
(4S)-5-acetyl-2-amino-6-methyl-4-(3-methylphenyl)-4H-pyran-3-carbonitrile
CID 7831972
ethyl 6-amino-5-cyano-4-[4-(2,4-dichlorophenoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169392254
ethyl 6-amino-5-cyano-4-(3-hydroxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 5132156
methyl 6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 2893094
ethyl 6-amino-4-[3-(chloromethyl)-4-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169390498
ethyl 6-amino-4-[4-(2-chlorobenzoyl)oxy-3-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169391856
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
(4R)-2-amino-4-(3,4-dichlorophenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 766183

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3,4-dichlorophenyl)-6-methyl-5-propanoyl-4H-pyran-3-carbonitrile?
The IUPAC name of 2-amino-4-(3,4-dichlorophenyl)-6-methyl-5-propanoyl-4H-pyran-3-carbonitrile (CID 3489453) is 2-amino-4-(3,4-dichlorophenyl)-6-methyl-5-propanoyl-4H-pyran-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3,4-dichlorophenyl)-6-methyl-5-propanoyl-4H-pyran-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3,4-dichlorophenyl)-6-methyl-5-propanoyl-4H-pyran-3-carbonitrile is CCC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-amino-4-(3,4-dichlorophenyl)-6-methyl-5-propanoyl-4H-pyran-3-carbonitrile?
The InChIKey is KWEQWLMCRXWZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O2/c1-3-13(21)14-8(2)22-16(20)10(7-19)15(14)9-4-5-11(17)12(18)6-9/h4-6,15H,3,20H2,1-2H3.
What are the key properties of 2-amino-4-(3,4-dichlorophenyl)-6-methyl-5-propanoyl-4H-pyran-3-carbonitrile?
2-amino-4-(3,4-dichlorophenyl)-6-methyl-5-propanoyl-4H-pyran-3-carbonitrile has a molecular weight of 337.21 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3,4-dichlorophenyl)-6-methyl-5-propanoyl-4H-pyran-3-carbonitrile is sourced from PubChem (CID 3489453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).